What is the coordination number of vanadium in vanadyl nitrate, VO(NO3)3? A study of its molecular structure in the gas phase by electron diffraction and ab initio calculations

Smart, Bruce A.; Robertson, Heather E.; Rankin, David W. H.; Hope, Eric G.; Marsden, Colin J.

doi:10.1039/a806710d

“…Besides, the inclusion of polarization and diffuse functions is essential to have a higher dipole moment value. The structures obtained for niobyl nitrate with both methods and different basis sets have C s symmetries and they are similar to the experimental structure obtained by Smart et al [3] for vanadyl nitrate. Thus, the structure is best described as a distorted pentagonal bipyramid and contains three bidentate planar nitrate groups bound asymmetrically to the niobium atom.…”

Section: Computational Detailssupporting

confidence: 82%

“…Its structure has not been determined and only the main characteristics of the infrared spectrum in solid phase were reported previously [1]. As VO(NO 3 ) 3 , this compound has nitrate ligands that can act as monodentate and bidentate [2][3][4][5][6]. Hence, the study of this compound is very important in our laboratory since the coordination modes adopted by nitrate groups are important in relation to vibrational and chemical properties [6,7].…”

Section: Introductionmentioning

confidence: 98%

“…Methods and basis sets are very important to evaluate the best level of theory and the best basis set to reproduce experimental geometry and frequencies. Smart et al [3] have predicted the final structure of the vanadyl nitrate using the B3LYP method while in different compounds that contain transition metals the HF and MP2 methodologies are much less satisfactory than the DFT techniques [6][7][8][9][10][11]. Bell and Dines [12] have found that the B3LYP/ Lanl2DZ combination gives the best fit for the geometries and observed vibrational spectra of chromium oxo anions and oxyhalides compounds.…”

Section: Introductionmentioning

confidence: 99%

“…Niobyl nitrate, NbO(NO 3 ) 3 , has chemical and spectroscopic properties partially characterized. Its structure has not been determined and only the main characteristics of the infrared spectrum in solid phase were reported previously [1].…”

Section: Introductionmentioning

confidence: 99%

“…We have prepared niobyl nitrate, Nb(NO 3 ) 3 and characterized it by infrared and Raman spectroscopies. The Density functional theory (DFT) has been used to study its structure and vibrational properties.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical structural and experimental vibrational study of niobyl nitrate

Castillo

¹

,

Romano

²

,

Lanús

³

et al. 2011

Journal of Molecular Structure

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Vanadium: Inorganic & Coordination ChemistryBased in part on the article Vanadium: Inorganic & Coordination Chemistry by Elizabeth M. Page & Sherilyn A. Wass which appeared in the Encyclopedia of Inorganic Chemistry, First Edition .

Richards

¹

2005

Encyclopedia of Inorganic Chemistry

0

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The chemistry of vanadium and its complexes with various ligands is reviewed, following the format used in the corresponding article in the first edition of this Encyclopedia. The article begins with an update of the element itself. This is followed by a description of the binary compounds formed with hydride, halide, oxide, chalcogenide, nitride, and phosphide ligands. Compounds formed with carbide ligands are briefly mentioned, but thereafter carbon‐donor ligands are not included in this article. Then follows a review of the coordination chemistry of vanadium, which, after a brief introduction, is grouped into sections according to the oxidation state of vanadium in the compounds under discussion. The first section describes compounds in low oxidation states, [vanadium(−1), vanadium(0), and vanadium(1)], in which nitrogen‐donor ligands such as N 2 and NO and tertiary phosphine ligands are prominent. The second section describes the coordination chemistry of vanadium(II). This section is subdivided according to the donor atom of the various ligands that bind the metal, that is, oxygen, nitrogen, and phosphorus ligands and other ligand types, such as halides. Vanadium(III) coordination complexes comprise the next section, which is subdivided according to oxygen ligands, nitrogen ligands, sulfur ligands, and halide and other ligands. It is to be noted that in general the compounds that have thus far been described tend to be oxidized rather easily to compounds of higher oxidation states. The coordination chemistry of vanadium(IV), which comprises the next section, is dominated by the very stable VO 2+ (vanadyl) group and a separate subsection is devoted to coordination compounds that contain this grouping. The other subsections describe nonoxo complexes and halide, nitrogen, and sulfur and selenium ligands; the thiovanadyl group, VS 2+ is included in the last subsection. Oxygen‐donor ligands are also prominent in the chemistry of the highest oxidation state of vanadium(V), whose coordination chemistry is covered in the final section. Thus, separate subsections describe the coordination chemistry of the VO 3+ group, the VO 2 + unit, and peroxo‐complexes. The remaining subsections describe nonoxo complexes, nitrogen, sulfur, and selenium ligands. A feature of the development of vanadium chemistry during the years since the original article appeared has been the very large increase in the number of coordination complexes that have been prepared and structurally characterized. The content and relative sizes of the subsections of this article and the figures that are included reflect this trend.

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Vanadium: Inorganic & Coordination ChemistryBased in part on the article Vanadium: Inorganic & Coordination Chemistry by Elizabeth M. Page & Sherilyn A. Wass which appeared in the Encyclopedia of Inorganic Chemistry, First Edition .

Richards

¹

2005

Encyclopedia of Inorganic and Bioinorganic Chemistry

1

0

View full text Add to dashboard Cite

The chemistry of vanadium and its complexes with various ligands is reviewed, following the format used in the corresponding article in the first edition of this Encyclopedia. The article begins with an update of the element itself. This is followed by a description of the binary compounds formed with hydride, halide, oxide, chalcogenide, nitride, and phosphide ligands. Compounds formed with carbide ligands are briefly mentioned, but thereafter carbon‐donor ligands are not included in this article. Then follows a review of the coordination chemistry of vanadium, which, after a brief introduction, is grouped into sections according to the oxidation state of vanadium in the compounds under discussion. The first section describes compounds in low oxidation states, [vanadium(−1), vanadium(0), and vanadium(1)], in which nitrogen‐donor ligands such as N 2 and NO and tertiary phosphine ligands are prominent. The second section describes the coordination chemistry of vanadium(II). This section is subdivided according to the donor atom of the various ligands that bind the metal, that is, oxygen, nitrogen, and phosphorus ligands and other ligand types, such as halides. Vanadium(III) coordination complexes comprise the next section, which is subdivided according to oxygen ligands, nitrogen ligands, sulfur ligands, and halide and other ligands. It is to be noted that in general the compounds that have thus far been described tend to be oxidized rather easily to compounds of higher oxidation states. The coordination chemistry of vanadium(IV), which comprises the next section, is dominated by the very stable VO 2+ (vanadyl) group and a separate subsection is devoted to coordination compounds that contain this grouping. The other subsections describe nonoxo complexes and halide, nitrogen, and sulfur and selenium ligands; the thiovanadyl group, VS 2+ is included in the last subsection. Oxygen‐donor ligands are also prominent in the chemistry of the highest oxidation state of vanadium(V), whose coordination chemistry is covered in the final section. Thus, separate subsections describe the coordination chemistry of the VO 3+ group, the VO 2 + unit, and peroxo‐complexes. The remaining subsections describe nonoxo complexes, nitrogen, sulfur, and selenium ligands. A feature of the development of vanadium chemistry during the years since the original article appeared has been the very large increase in the number of coordination complexes that have been prepared and structurally characterized. The content and relative sizes of the subsections of this article and the figures that are included reflect this trend.

show abstract

What is the coordination number of vanadium in vanadyl nitrate, VO(NO3)3? A study of its molecular structure in the gas phase by electron diffraction and ab initio calculations

Cited by 11 publications

References 19 publications

Theoretical structural and experimental vibrational study of niobyl nitrate

Theoretical structural and experimental vibrational study of niobyl nitrate

Vanadium: Inorganic & Coordination ChemistryBased in part on the article Vanadium: Inorganic & Coordination Chemistry by Elizabeth M. Page & Sherilyn A. Wass which appeared in the Encyclopedia of Inorganic Chemistry, First Edition .

Vanadium: Inorganic & Coordination ChemistryBased in part on the article Vanadium: Inorganic & Coordination Chemistry by Elizabeth M. Page & Sherilyn A. Wass which appeared in the Encyclopedia of Inorganic Chemistry, First Edition .

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